1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride

C13H18ClNO3 — CID 112500420

IUPAC1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
SMILESCCNC(CC)C(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11;/h5-7,10,14H,3-4,8H2,1-2H3;1H
InChIKeyLZTAJXOEHCOKDE-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.41
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride

1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride (PubChem CID 112500420) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
PubChem CID112500420
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
SMILESCCNC(CC)C(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11;/h5-7,10,14H,3-4,8H2,1-2H3;1H
InChIKeyLZTAJXOEHCOKDE-UHFFFAOYSA-N
XLogP2.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one
CID 167488929
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride
CID 169435354
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
CID 71313695
4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid
CID 82322629

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride (CID 112500420) is 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride is CCNC(CC)C(=O)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride?
The InChIKey is LZTAJXOEHCOKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11;/h5-7,10,14H,3-4,8H2,1-2H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride?
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride is sourced from PubChem (CID 112500420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).